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IBS-ZINC02092019

 MMsINC code: MMs01782496
Type: Neutral
Formula: C24H25NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc(cc2OC(=O)C3=C(c12)CCCC3)C)=O)C)c1ccc(cc
1)C
InChI:   InChI=1/C24H25NO6S/c1-14-8-10-17(11-9-14)32(28,29)25-16(3)23(26)30-20-12-15(2)13-21-22(20)18-6-4-5-7-19(18)24(27)31-21/h8-13,16,25H,4-7H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.531 g/mol  logS: -7.30028  SlogP: 3.82244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716874  Sterimol/B1: 2.5371  Sterimol/B2: 5.51246  Sterimol/B3: 6.23888
  Sterimol/B4: 6.73893  Sterimol/L: 17.6724 
 
 Surface and Volume Properties
  Accessible surface: 684.257  Positive charged surface: 389.925  Negative charged surface: 294.332  Volume: 408.875
  Hydrophobic surface: 511.917  Hydrophilic surface: 172.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.